4-bromo-1,2-benzoxazol-3-amine

• ChemBase ID: 50847
• Molecular Formular: C7H5BrN2O
• Molecular Mass: 213.0314
• Monoisotopic Mass: 211.95852479
• SMILES: n1c(c2c(o1)cccc2Br)N
• Canonical SMILES: Brc1cccc2c1c(N)no2
• InChI: InChI=1S/C7H5BrN2O/c8-4-2-1-3-5-6(4)7(9)10-11-5/h1-3H,(H2,9,10)
• InChIKey: SYCUVFGUHBRMHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1,2-benzoxazol-3-amine
• IUPAC Traditional name: 4-bromo-1,2-benzoxazol-3-amine
• Synonyms: 4-Bromobenzo[d]isoxazol-3-amine; 4-Bromo-1,2-benzisoxazol-3-amine

Database IDs

• CAS Number: 796969-15-8
• MDL Number: MFCD11845370
• PubChem SID: 162055610
• PubChem CID: 45588471

CALCULATED PROPERTIES

• Acid pKa: 16.272013
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8909463
• LogD (pH = 7.4): 1.8909532
• Log P: 1.8909533
• Molar Refractivity: 46.4644 cm^3
• Polarizability: 17.785862 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%